Chemical ID: 5711112

c1nc2c(c(n1)S)ncn2CCC#N
Chemical ID:
5711112
Name [?]:
3-(6-sulfanylpurin-9-yl)propanenitrile
SMILES [?]:
c1nc2c(c(n1)S)ncn2CCC#N
InChi [?]:
InChI=1/C8H7N5S/c9-2-1-3-13-5-12-6-7(13)10-4-11-8(6)14/h4-5H,1,3H2,(H,10,11,14)
InChi Info:
AuxInfo=1/1/N:12,13,11,1,9,4,3,5,14,2,6,8,10,7/rA:14nCNCCCNSNCNCCCN/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s10;s11;s12;t13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H7N5S
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:7.06316
Area:382.225
Solvation:-2.49246
Coulombic:-26.2293
Bond Count [?]
All:15
Single:10
Double:4
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:205.241
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:0.17
LogP (Chemaxon):0.94

Name Annotations

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Descriptor Annotations

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